Crystallography Open Database

Information card for entry 4037862

Preview

Coordinates	4037862.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H11 Cl F3 N O2
Calculated formula	C6 H11 Cl F3 N O2
SMILES	[Cl-].FC(F)(F)C(C(=O)O)CCC[NH3+]
Title of publication	Deoxofluorination of (Hetero)aromatic Acids.
Authors of publication	Trofymchuk, Serhii; Bugera, Maksym; Klipkov, Anton A.; Razhyk, Bohdan; Semenov, Sergey; Tarasenko, Karen; Starova, Viktoriia S.; Zaporozhets, Olga A.; Tananaiko, Oksana Y.; Alekseenko, Anatoliy N.; Pustovit, Yurii; Kiriakov, Oleksandr; Gerus, Igor I.; Tolmachev, Andrei A.; Mykhailiuk, Pavel K.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	12.5754 ± 0.0018 Å
b	7.6962 ± 0.0009 Å
c	10.3772 ± 0.0015 Å
α	90°
β	99.556 ± 0.014°
γ	90°
Cell volume	990.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.126
Residual factor for significantly intense reflections	0.084
Weighted residual factors for significantly intense reflections	0.224
Weighted residual factors for all reflections included in the refinement	0.2528
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
247269 (current)	2020-01-28	cif/ Adding structures of 4037862 via cif-deposit CGI script.	4037862.cif